tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate

C23H25ClN6O4 — CID 129269198

IUPACtert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate
SMILESCn1c(=O)n(Cc2cc3c(Cl)cccc3[nH]2)c(=O)c2c1nc1n2CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H25ClN6O4/c1-23(2,3)34-22(33)28-8-9-29-17(12-28)26-19-18(29)20(31)30(21(32)27(19)4)11-13-10-14-15(24)6-5-7-16(14)25-13/h5-7,10,25H,8-9,11-12H2,1-4H3
InChIKeyHCMSQWOKOYODEX-UHFFFAOYSA-N
MW484.94 g/mol
LogP2.83
Rot. Bonds2

About tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate

tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate (PubChem CID 129269198) has the molecular formula C23H25ClN6O4 and a molecular weight of 484.94 g/mol. Its IUPAC name is tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate
PubChem CID129269198
Molecular FormulaC23H25ClN6O4
Molecular Weight484.94 g/mol
Exact Mass484.16
IUPAC Nametert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate
SMILESCn1c(=O)n(Cc2cc3c(Cl)cccc3[nH]2)c(=O)c2c1nc1n2CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H25ClN6O4/c1-23(2,3)34-22(33)28-8-9-29-17(12-28)26-19-18(29)20(31)30(21(32)27(19)4)11-13-10-14-15(24)6-5-7-16(14)25-13/h5-7,10,25H,8-9,11-12H2,1-4H3
InChIKeyHCMSQWOKOYODEX-UHFFFAOYSA-N
XLogP2.83
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate with MolForge

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Related Compounds

1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile
CID 145335792
8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250258
ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate
CID 145335965
8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249683
8-[amino(cyclohexyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249915
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione
CID 129249229
trans-(1R,2R)-2-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 160920096
8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione
CID 129249371
CID 162042873
CID 162042873
tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 129250092
tert-butyl 4-chloro-2-[[3-ethyl-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7-methyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 137223250
tert-butyl 3-[(3-chloro-2-fluorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 177231458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate?
The IUPAC name of tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate (CID 129269198) is tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate is Cn1c(=O)n(Cc2cc3c(Cl)cccc3[nH]2)c(=O)c2c1nc1n2CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate?
The InChIKey is HCMSQWOKOYODEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O4/c1-23(2,3)34-22(33)28-8-9-29-17(12-28)26-19-18(29)20(31)30(21(32)27(19)4)11-13-10-14-15(24)6-5-7-16(14)25-13/h5-7,10,25H,8-9,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate?
tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate has a molecular weight of 484.94 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate is sourced from PubChem (CID 129269198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).